phenanthridine+CN C14H8N2
A2_3468258fcf · SMILES N#Cc1ccc2cnc3ccccc3c2c1 · InChIKey QABWHMVYPSVHJU-UHFFFAOYSA-N
Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)
How to read this
47 infrared-active bands (500–3500 cm⁻¹); the strongest at 781 cm⁻¹ (12.8 µm), 56 km/mol.
cheap input (B3LYP): blue curve, sticks orange at the curve's peak scale. Lorentzian, FWHM 10 cm⁻¹; axis in km mol⁻¹ per cm⁻¹.
Band heights from the molecule's dipole derivatives and the same B3LYP Hessian as the listed positions (double harmonic).
Predicted spectrum (rung 3, the learned correction): computed by the pipeline, not drawn on this page; licensed for ring-ip, CH-stretch, CH-oop (decision 65).
How well is this shape known?
| measured on (ΔH network v1.3) | spectrum overlap cheap → corrected | height error cheap → corrected |
|---|---|---|
| 8 unseen simple aromatics (layer A), DFT stand-in for the higher level | 0.28 → 0.98 | 0.23 → 0.10 |
| 31 molecules of unseen scaffolds, DFT stand-in for the higher level | 0.37 → 0.97 | 0.51 → 0.24 |
| against coupled cluster | not measured for this version | |
Overlap: similarity of the two broadened spectra (1 = the same shape). Height error: relative error per band, weighted by height (0 = the same heights). "Corrected" is the learned correction on molecules it never saw; the pipeline serves it for the licensed families. Open: the dipole derivatives themselves are computed at the cheap level (on benzene they differ from coupled cluster by about 20 %).
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
66 vibrational modes; imaginary modes negative. Shift = ωB97X − B3LYP; height = B3LYP band height (km/mol).
The B3LYP bands are drawn in the spectrum above; the table adds their heights, the ωB97X positions and the shift.
| # | B3LYP (cm⁻¹) | height (km/mol) | ωB97X (cm⁻¹) | shift |
|---|---|---|---|---|
| 1 | 67.9 | 3.15 | 79.7 | +11.8 |
| 2 | 99.9 | 1.67 | 114.2 | +14.2 |
| 3 | 115.8 | 4.38 | 133.5 | +17.8 |
| 4 | 146.2 | 1.32 | 161.5 | +15.3 |
| 5 | 248.8 | 1.23 | 261.9 | +13.1 |
| 6 | 250.6 | 2.40 | 262.9 | +12.3 |
| 7 | 255.4 | 0.40 | 270.1 | +14.7 |
| 8 | 374.6 | 0.19 | 378.3 | +3.7 |
| 9 | 405.4 | 2.56 | 419.9 | +14.4 |
| 10 | 424.8 | 1.10 | 429.5 | +4.8 |
| 11 | 440.1 | 3.21 | 445.7 | +5.5 |
| 12 | 470.4 | 2.42 | 476.1 | +5.7 |
| 13 | 476.9 | 0.04 | 491.7 | +14.7 |
| 14 | 534.5 | 2.38 | 543.3 | +8.8 |
| 15 | 539.1 | 0.19 | 543.6 | +4.4 |
| 16 | 575.0 | 0.36 | 588.9 | +13.9 |
| 17 | 599.9 | 0.01 | 611.8 | +11.9 |
| 18 | 639.2 | 8.79 | 643.8 | +4.6 |
| 19 | 644.5 | 10.06 | 658.0 | +13.6 |
| 20 | 670.7 | 2.37 | 676.2 | +5.6 |
| 21 | 730.4 | 1.12 | 737.7 | +7.3 |
| 22 | 735.5 | 0.34 | 750.5 | +15.0 |
| 23 | 780.7 | 55.52 | 792.1 | +11.4 |
| 24 | 784.7 | 2.77 | 793.4 | +8.8 |
| 25 | 806.5 | 0.00 | 816.6 | +10.1 |
| 26 | 841.0 | 15.74 | 854.3 | +13.3 |
| 27 | 888.7 | 0.15 | 901.1 | +12.4 |
| 28 | 891.4 | 5.54 | 903.8 | +12.4 |
| 29 | 906.2 | 6.54 | 923.7 | +17.5 |
| 30 | 913.8 | 13.75 | 926.8 | +13.1 |
| 31 | 948.5 | 5.95 | 972.2 | +23.7 |
| 32 | 963.8 | 6.11 | 989.3 | +25.5 |
| 33 | 980.5 | 1.94 | 1006.8 | +26.3 |
| 34 | 997.6 | 0.13 | 1028.0 | +30.4 |
| 35 | 1048.3 | 0.88 | 1055.1 | +6.8 |
| 36 | 1065.1 | 3.89 | 1074.2 | +9.2 |
| 37 | 1133.5 | 1.45 | 1131.8 | -1.7 |
| 38 | 1178.5 | 3.19 | 1176.9 | -1.6 |
| 39 | 1187.1 | 0.81 | 1181.7 | -5.4 |
| 40 | 1202.8 | 1.90 | 1219.2 | +16.4 |
| 41 | 1226.1 | 4.67 | 1223.9 | -2.2 |
| 42 | 1257.6 | 0.51 | 1264.7 | +7.0 |
| 43 | 1276.5 | 19.76 | 1286.1 | +9.5 |
| 44 | 1310.8 | 1.76 | 1310.9 | +0.1 |
| 45 | 1328.9 | 0.72 | 1326.7 | -2.2 |
| 46 | 1371.1 | 5.83 | 1356.2 | -14.9 |
| 47 | 1394.3 | 0.65 | 1393.0 | -1.3 |
| 48 | 1435.8 | 3.28 | 1443.8 | +8.1 |
| 49 | 1455.5 | 0.18 | 1470.4 | +14.9 |
| 50 | 1458.4 | 9.12 | 1474.1 | +15.7 |
| 51 | 1506.0 | 4.35 | 1523.3 | +17.3 |
| 52 | 1543.1 | 12.09 | 1567.4 | +24.3 |
| 53 | 1563.6 | 9.08 | 1591.1 | +27.5 |
| 54 | 1617.7 | 1.28 | 1650.3 | +32.6 |
| 55 | 1645.9 | 28.99 | 1682.0 | +36.2 |
| 56 | 1664.4 | 6.91 | 1707.1 | +42.7 |
| 57 | 1671.3 | 0.56 | 1714.2 | +42.9 |
| 58 | 2349.6 | 31.32 | 2388.7 | +39.1 |
| 59 | 3144.2 | 26.63 | 3189.2 | +45.0 |
| 60 | 3190.9 | 0.76 | 3233.6 | +42.8 |
| 61 | 3194.7 | 8.00 | 3237.2 | +42.5 |
| 62 | 3202.2 | 11.16 | 3245.6 | +43.5 |
| 63 | 3212.6 | 16.86 | 3256.3 | +43.7 |
| 64 | 3223.3 | 15.69 | 3265.4 | +42.1 |
| 65 | 3226.2 | 3.93 | 3267.4 | +41.2 |
| 66 | 3233.9 | 3.58 | 3277.2 | +43.3 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 5 cm⁻¹.
Provenance
- Releases: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: ubuntu-32gb-hel1-10, 2026-09-22 08:49:26 → 2026-09-22 10:11:55, 4948 s, peak 5.59 GB, deck 97ed2d67c66b
- Imaginary modes: B3LYP 0, ωB97X 0
- Cheap-level band heights: dipole derivatives dipole_b3lyp_cphf.npz, Hessian hessian_b3lyp.npz
- Source files: corpus factory · manifest